2-[(2-chlorophenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271157
• Molecular Formular: C14H11ClO2S
• Molecular Mass: 278.75394
• Monoisotopic Mass: 278.01682827
• SMILES: S(C(C(=O)O)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccccc1Cl
• InChI: InChI=1S/C14H11ClO2S/c15-11-8-4-5-9-12(11)18-13(14(16)17)10-6-2-1-3-7-10/h1-9,13H,(H,16,17)
• InChIKey: QQJTUABAACBWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(2-chlorophenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(2-chlorophenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09715740
• PubChem SID: 164327067
• PubChem CID: 22681322

CALCULATED PROPERTIES

• Acid pKa: 3.8297338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6351035
• LogD (pH = 7.4): 1.0601116
• Log P: 4.3085866
• Molar Refractivity: 74.2118 cm^3
• Polarizability: 29.0381 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 4.041

Product Information

• Purity: 95%